thenylchlor_CONF43_gas

Title:	thenylchlor_CONF43_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/365792
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C16H18ClNO2S
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

39
thenylchlor_CONF43_gas
Cl	3.737539	-1.316783	-0.220771
S	-2.518958	0.806799	-0.820642
O	-2.480481	-1.584198	2.197723
O	0.940437	-2.137522	1.722292
N	0.501454	-0.769967	-0.034067
C	0.840023	0.386401	-0.790067
C	-0.811462	-1.366275	-0.279523
C	0.726705	1.654545	-0.204810
C	1.225817	0.234121	-2.125825
C	-1.949172	-0.499993	0.144634
C	1.289868	-1.261775	0.961760
C	1.035544	2.767831	-0.977296
C	1.509988	1.375338	-2.867449
C	0.249490	1.860798	1.204813
C	1.319394	-1.113352	-2.779007
C	-2.671544	-0.593151	1.301230
C	1.419904	2.633077	-2.299727
C	2.692354	-0.677201	1.078032
C	-3.664025	0.421592	1.427272
C	-3.687534	1.246956	0.348518
C	-1.912324	-1.187777	3.428889
H	-0.860606	-2.307506	0.263812
H	-0.888542	-1.601846	-1.342897
H	0.959950	3.753973	-0.535852
H	1.816288	1.270812	-3.900957
H	0.528374	1.061563	1.889440
H	0.646686	2.791159	1.610494
H	-0.839996	1.930833	1.235120
H	0.374632	-1.385282	-3.255765
H	2.079398	-1.108890	-3.559102
H	1.575841	-1.901004	-2.074761
H	1.653036	3.510995	-2.887746
H	2.725082	0.407710	1.015150
H	3.110118	-1.000666	2.027520
H	-4.339539	0.507867	2.266364
H	-4.348570	2.080563	0.173129
H	-1.806387	-2.085625	4.033770
H	-2.548570	-0.475210	3.964330
H	-0.922966	-0.744508	3.293002

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
Cl1	C18	1.785600
S2	C10	1.721662
S2	C20	1.710627
O3	C16	1.349955
O3	C21	1.412700
O4	C11	1.211381
N5	C7	1.462730
N5	C6	1.422446
N5	C11	1.362036
C6	C8	1.401269
C6	C9	1.398669
C7	H22	1.087908
C7	H23	1.091879
C7	C10	1.491555
C8	C12	1.389792
C8	C14	1.502435
C9	C15	1.500362
C9	C13	1.390372
C10	C16	1.366826
C11	C18	1.523881
C12	H24	1.083080
C12	C17	1.383732
C13	C17	1.382870
C13	H25	1.082998
C14	H26	1.088700
C14	H28	1.092155
C14	H27	1.089914
C15	H31	1.087255
C15	H30	1.089116
C15	H29	1.092620
C16	C19	1.424994
C17	H32	1.082061
C18	H34	1.086593
C18	H33	1.087225
C19	H35	1.080666
C19	C20	1.358488
C20	H36	1.078253
C21	H37	1.087766
C21	H39	1.092603
C21	H38	1.095106

Total SCF energy

	Value	Units
Total Energy	-1684.21497796	Eh
Nuclear Repulsion	2084.55707233	Eh
Electronic Energy	-3768.77205029	Eh
One Electron Energy	-6453.91945421	Eh
Two Electron Energy	2685.14740392	Eh
Potential Energy	-3363.49789889	Eh
Kinetic Energy	1679.28292093	Eh
Virial Ratio	2.00293700
Dispersion correction	-0.025715043	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-6.19212	5.84972	-0.34239
y	6.85591	-5.40833	1.44758
z	4.17953	-4.30662	-0.12709
μ [Debye]			3.79476

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1684.21497796	Eh
Final Single Point Energy	-1684.24069301
Nuclear Repulsion	2084.55707233	Eh
Dispersion correction	-0.025715043	Eh

Report data

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